(2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

C30H34N4O7S — CID 91501873

About (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

(2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (PubChem CID 91501873) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 91501873
• Molecular Formula: C30H34N4O7S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.21
• IUPAC Name: (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• SMILES: CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCCOCCOC)cc3)[nH]c2=O)n1
• InChI: InChI=1S/C30H34N4O7S/c1-4-24(35)23-18-42-29(31-23)33-27(36)26(19(2)20-8-6-5-7-9-20)34-28(37)25(32-30(34)38)21-10-12-22(13-11-21)41-17-16-40-15-14-39-3/h5-13,18-19,26,37H,4,14-17H2,1-3H3,(H,32,38)(H,31,33,36)/t19-,26-/m0/s1
• InChIKey: XHSUBZMOTHKZNR-SIBVEZHUSA-N
• XLogP: 4.62
• TPSA: 144.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (CID 91501873) is (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCCOCCOC)cc3)[nH]c2=O)n1.

What is the InChIKey of (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is XHSUBZMOTHKZNR-SIBVEZHUSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-4-24(35)23-18-42-29(31-23)33-27(36)26(19(2)20-8-6-5-7-9-20)34-28(37)25(32-30(34)38)21-10-12-22(13-11-21)41-17-16-40-15-14-39-3/h5-13,18-19,26,37H,4,14-17H2,1-3H3,(H,32,38)(H,31,33,36)/t19-,26-/m0/s1.

What are the key properties of (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

(2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 594.69 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-hydroxy-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 91501873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).